2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid

C42H55N3O2 — CID 136591935

IUPAC2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid
SMILESC=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1CCCC(=C\C=C3/N(CCCC)c4ccc(C)cc4C3(C)C)/C1=N\CC(=O)O)[N+]=2CCCC
InChIInChI=1S/C42H55N3O2/c1-9-11-24-44-35-20-16-29(3)26-33(35)41(5,6)37(44)22-18-31-14-13-15-32(40(31)43-28-39(46)47)19-23-38-42(7,8)34-27-30(4)17-21-36(34)45(38)25-12-10-2/h16-23,26-27,31H,3,9-15,24-25,28H2,1-2,4-8H3,(H,46,47)/b22-18+,32-19+,38-23-,43-40-
InChIKeyLVJUQTYHEDEKMU-VPAOKKTPSA-N
MW633.92 g/mol
LogP7.81
Rot. Bonds11

About 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid

2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid (PubChem CID 136591935) has the molecular formula C42H55N3O2 and a molecular weight of 633.92 g/mol. Its IUPAC name is 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid
PubChem CID136591935
Molecular FormulaC42H55N3O2
Molecular Weight633.92 g/mol
Exact Mass633.43
IUPAC Name2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid
SMILESC=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1CCCC(=C\C=C3/N(CCCC)c4ccc(C)cc4C3(C)C)/C1=N\CC(=O)O)[N+]=2CCCC
InChIInChI=1S/C42H55N3O2/c1-9-11-24-44-35-20-16-29(3)26-33(35)41(5,6)37(44)22-18-31-14-13-15-32(40(31)43-28-39(46)47)19-23-38-42(7,8)34-27-30(4)17-21-36(34)45(38)25-12-10-2/h16-23,26-27,31H,3,9-15,24-25,28H2,1-2,4-8H3,(H,46,47)/b22-18+,32-19+,38-23-,43-40-
InChIKeyLVJUQTYHEDEKMU-VPAOKKTPSA-N
XLogP7.81
TPSA55.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.92
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]-3-methylbutanoic acid
CID 136657177
1-[2-[[(6E)-2-[(E)-2-(3,3-dimethyl-5-methylidene-1-pentylindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]butanoyl]piperidine-4-carboxylic acid
CID 136597628
1-[2-[[(6E)-2-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-6-[(2Z)-2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetyl]piperidine-4-carboxylic acid
CID 91549195
1-[(2E,6E)-2-[(2Z)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-6-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]piperidin-1-ium-4-carboxylic acid
CID 58567020
[(5E)-2-[2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 154008345
[(2E,5E)-2,5-bis[(2E)-2-[1-(4-methoxy-4-oxobutyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58830864
(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
CID 90439977
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-[4-(2-methylprop-2-enoyloxy)butyl]indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 159887419
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
[(6E)-2-[2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-6-[(2E)-2-[1-(2-methoxyethyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexylidene]-diphenylazanium
CID 173485395
[(2E,5E)-2,5-bis[(2E)-2-[1-(3-methoxy-3-oxopropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58996005
2-[[8-[[5-carboxy-5-[[2,6-dioxoheptan-3-yl(methyl)carbamoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]-6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-methylideneindol-1-ium-2-id-1-yl]hexanoylamino]hexanoic acid
CID 90909704

Frequently Asked Questions

What is the IUPAC name of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid?
The IUPAC name of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid (CID 136591935) is 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid?
The canonical SMILES for 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid is C=c1ccc2c(c1)C(C)(C)[C-](/C=C/C1CCCC(=C\C=C3/N(CCCC)c4ccc(C)cc4C3(C)C)/C1=N\CC(=O)O)[N+]=2CCCC.
What is the InChIKey of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid?
The InChIKey is LVJUQTYHEDEKMU-VPAOKKTPSA-N. The full InChI is InChI=1S/C42H55N3O2/c1-9-11-24-44-35-20-16-29(3)26-33(35)41(5,6)37(44)22-18-31-14-13-15-32(40(31)43-28-39(46)47)19-23-38-42(7,8)34-27-30(4)17-21-36(34)45(38)25-12-10-2/h16-23,26-27,31H,3,9-15,24-25,28H2,1-2,4-8H3,(H,46,47)/b22-18+,32-19+,38-23-,43-40-.
What are the key properties of 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid?
2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid has a molecular weight of 633.92 g/mol, XLogP of 7.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6E)-2-[(E)-2-(1-butyl-3,3-dimethyl-5-methylideneindol-1-ium-2-id-2-yl)ethenyl]-6-[(2Z)-2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]amino]acetic acid is sourced from PubChem (CID 136591935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).